Molecule

ID:35254

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂FNO₂
Molecular Mass
233.2382832
Exact Mass
233.08520685
Charge
0
InChI
InChI=1S/C13H12FNO2/c1-8-11(13(16)17)7-12(15(8)2)9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H,16,17)
InChIKey
OAKQOMKKKBNYCI-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1cc(c(n1C)C)C(=O)O
Isomeric Smiles
c1(c(n(c(c1)c1ccc(cc1)F)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.380624
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.73778814
LogD (pH = 7.4)
-0.5638534
Log P
2.8438787
Molar Refractivity
63.3495
Polarizability
24.477224
Polar Surface Area
42.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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